[4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamic acid

C12H20N4O3 — CID 170170313

IUPAC[4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamic acid
SMILESCC(C)CC(NC(=O)O)C(=O)NCc1cnn(C)c1
InChIInChI=1S/C12H20N4O3/c1-8(2)4-10(15-12(18)19)11(17)13-5-9-6-14-16(3)7-9/h6-8,10,15H,4-5H2,1-3H3,(H,13,17)(H,18,19)
InChIKeyPOTOYPSFODVEQT-UHFFFAOYSA-N
MW268.32 g/mol
LogP0.72
Rot. Bonds6

About [4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamic acid

[4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamic acid (PubChem CID 170170313) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is [4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamic acid.

Molecular Properties

Compound Name[4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamic acid
PubChem CID170170313
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name[4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamic acid
SMILESCC(C)CC(NC(=O)O)C(=O)NCc1cnn(C)c1
InChIInChI=1S/C12H20N4O3/c1-8(2)4-10(15-12(18)19)11(17)13-5-9-6-14-16(3)7-9/h6-8,10,15H,4-5H2,1-3H3,(H,13,17)(H,18,19)
InChIKeyPOTOYPSFODVEQT-UHFFFAOYSA-N
XLogP0.72
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamate
CID 169192537
4-methyl-2-(methylamino)-N-[(1-methylpyrazol-4-yl)methyl]pentanamide;2,2,2-trifluoroacetic acid
CID 170168595
(2R)-2-amino-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]pentanamide
CID 104903310
(2S)-2-amino-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]pentanamide;hydrochloride
CID 119750202
2,3-dimethyl-4-[(1-methylpyrazol-4-yl)methylamino]-4-oxobutanoic acid
CID 103498022
(3R)-N-[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]thiomorpholine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 170169606
3-amino-4-[(1-methylpyrazol-4-yl)methylamino]-4-oxobutanoic acid
CID 64895759
2-(5-methylpyrazol-1-yl)-N-[(1-methylpyrazol-4-yl)methyl]propanamide
CID 19537248
2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-2-phenylacetamide
CID 61348902
(2S)-2-[benzyl(methyl)amino]-N-[(1-methylpyrazol-4-yl)methyl]propanamide
CID 95772431
tert-butyl (2S)-4,4-difluoro-2-[[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 169192459
2-amino-N-[(1-methylpyrazol-4-yl)methyl]butanamide
CID 61349106

Frequently Asked Questions

What is the IUPAC name of [4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamic acid?
The IUPAC name of [4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamic acid (CID 170170313) is [4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamic acid.
What is the SMILES notation for [4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamic acid?
The canonical SMILES for [4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamic acid is CC(C)CC(NC(=O)O)C(=O)NCc1cnn(C)c1.
What is the InChIKey of [4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamic acid?
The InChIKey is POTOYPSFODVEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-8(2)4-10(15-12(18)19)11(17)13-5-9-6-14-16(3)7-9/h6-8,10,15H,4-5H2,1-3H3,(H,13,17)(H,18,19).
What are the key properties of [4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamic acid?
[4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamic acid has a molecular weight of 268.32 g/mol, XLogP of 0.72, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamic acid is sourced from PubChem (CID 170170313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).